| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@@H]1C[C@H](C[NH+](C1)CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c4ccccc4)/S3)C |
| Molar mass | 450.22152 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.04799 |
| Number of basis functions | 548 |
| Zero Point Vibrational Energy | 0.587488 |
| InChI | InChI=1/C26H32N3O2S/c1-18-13-19(2)17-29(16-18)12-6-11-27-25(30)21-9-10-23-22(15-21)28-26(31)24(32-23)14-20-7-4-3-5-8-20/h3-5,7-10,14-15,18-19,29H,6,11-13,16-17H2,1-2H3,(H,27,30)(H,28,31)/b24-14-/t18-,19-/m1/s1/f/h27-28H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1713.056141 |
| Input SMILES | C[C@H]1C[NH+](CCCNC(=O)c2ccc3c(c2)NC(=O)/C(=C/c2ccccc2)/S3)C[C@@H](C1)C |
| Number of orbitals | 548 |
| Number of virtual orbitals | 428 |
| Standard InChI | InChI=1S/C26H32N3O2S/c1-18-13-19(2)17-29(16-18)12-6-11-27-25(30)21-9-10-23-22(15-21)28-26(31)24(32-23)14-20-7-4-3-5-8-20/h3-5,7-10,14-15,18-19,29H,6,11-13,16-17H2,1-2H3,(H,27,30)(H,28,31)/b24-14-/t18-,19-/m1/s1 |
| Total Energy | -1713.027786 |
| Entropy | 3.152541D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1713.026842 |
| Standard InChI Key | InChIKey=PYRWZHNHVWWNEM-MGPOACGJSA-N |
| Final Isomeric SMILES | C[C@@H]1C[C@@H](C)C[NH](CCCNC(=O)[C]2[CH][CH][C]3SC(=C\[C]4[CH][CH][CH][CH][CH]4)/C(=O)N[C]3[CH]2)C1 |
| SMILES | C[C@H]1C[NH](CCCNC(=O)[C]2[CH][CH][C]3[C]([CH]2)NC(=O)/C(=C/[C]2[CH][CH][CH][CH][CH]2)/S3)C[C@@H](C1)C |
| Gibbs energy | -1713.120835 |
| Thermal correction to Energy | 0.615843 |
| Thermal correction to Enthalpy | 0.616787 |
| Thermal correction to Gibbs energy | 0.522794 |
