| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)C1=C(N=C2N([C@@H]1c3ccc(cc3C)C)C(=CS2)/C=C(/N4CCCC[C@@H]4C)\[O-])C |
| Molar mass | 466.21644 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 8.23083 |
| Number of basis functions | 563 |
| Zero Point Vibrational Energy | 0.581208 |
| InChI | InChI=1/C26H32N3O3S/c1-6-32-25(31)23-19(5)27-26-29(24(23)21-11-10-16(2)13-17(21)3)20(15-33-26)14-22(30)28-12-8-7-9-18(28)4/h10-11,13-15,18,24H,6-9,12H2,1-5H3/t18-,24+/m0/s1 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -1788.093696 |
| Input SMILES | CCOC(=O)C1=C(C)N=C2N([C@@H]1c1ccc(cc1C)C)C(=CS2)/C=C(/N1CCCC[C@@H]1C)\[O-] |
| Number of orbitals | 563 |
| Number of virtual orbitals | 438 |
| Standard InChI | InChI=1S/C26H32N3O3S/c1-6-32-25(31)23-19(5)27-26-29(24(23)21-11-10-16(2)13-17(21)3)20(15-33-26)14-22(30)28-12-8-7-9-18(28)4/h10-11,13-15,18,24H,6-9,12H2,1-5H3/t18-,24+/m0/s1 |
| Total Energy | -1788.06299 |
| Entropy | 3.228073D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1788.062046 |
| Standard InChI Key | InChIKey=SMVCZHGGPKVAOO-MHECFPHRSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](C)[N][C]2SC=C([CH][C]([O])N3CCCC[C@@H]3C)N2[C@@H]1[C]4[CH][CH][C](C)[CH][C]4C |
| SMILES | CCO[C]([C]1[C]([N][C]2[N]([C@@H]1[C]1[CH][CH][C]([CH][C]1C)C)[C](=CS2)[CH][C]([O])N1CCCC[C@@H]1C)C)=O |
| Gibbs energy | -1788.158291 |
| Thermal correction to Energy | 0.611914 |
| Thermal correction to Enthalpy | 0.612858 |
| Thermal correction to Gibbs energy | 0.516613 |
