| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(c2ccccc2[nH]1)C(=O)C(=O)NCCSc3c4ccccc4[nH]c3c5ccccc5 |
| Molar mass | 453.1511 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.02595 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.478273 |
| InChI | InChI=1/C27H23N3O2S/c1-17-23(19-11-5-7-13-21(19)29-17)25(31)27(32)28-15-16-33-26-20-12-6-8-14-22(20)30-24(26)18-9-3-2-4-10-18/h2-14,29-30H,15-16H2,1H3,(H,28,32)/f/h28H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1745.989661 |
| Input SMILES | O=C(C(=O)c1c(C)[nH]c2c1cccc2)NCCSc1c([nH]c2c1cccc2)c1ccccc1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 426 |
| Standard InChI | InChI=1S/C27H23N3O2S/c1-17-23(19-11-5-7-13-21(19)29-17)25(31)27(32)28-15-16-33-26-20-12-6-8-14-22(20)30-24(26)18-9-3-2-4-10-18/h2-14,29-30H,15-16H2,1H3,(H,28,32) |
| Total Energy | -1745.962728 |
| Entropy | 3.074996D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1745.961783 |
| Standard InChI Key | InChIKey=BLUREMKXMFHNBW-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1N[C]2[CH][CH][CH][CH][C]2[C]1C(=O)C(=O)NCCSC3=C(N[C]4[CH][CH][CH][CH][C]34)[C]5[CH][CH][CH][CH][CH]5 |
| SMILES | O=[C]([NH]CCS[C]1=C(N[C]2[C]1[CH][CH][CH][CH]2)[C]1[CH][CH][CH][CH][CH]1)C(=O)[C]1[C](C)N[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -1746.053464 |
| Thermal correction to Energy | 0.505206 |
| Thermal correction to Enthalpy | 0.506151 |
| Thermal correction to Gibbs energy | 0.41447 |
