| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1ccc2c(c1)nc(c(=O)n2CCC(=O)NCc3ccc4c(c3)OCO4)N5CCSCC5 |
| Molar mass | 452.15183 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.46188 |
| Number of basis functions | 532 |
| Zero Point Vibrational Energy | 0.486557 |
| InChI | InChI=1/C23H24N4O4S/c28-21(24-14-16-5-6-19-20(13-16)31-15-30-19)7-8-27-18-4-2-1-3-17(18)25-22(23(27)29)26-9-11-32-12-10-26/h1-6,13H,7-12,14-15H2,(H,24,28)/f/h24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -1799.240814 |
| Input SMILES | O=C(CCn1c2ccccc2nc(c1=O)N1CCSCC1)NCc1ccc2c(c1)OCO2 |
| Number of orbitals | 532 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C23H24N4O4S/c28-21(24-14-16-5-6-19-20(13-16)31-15-30-19)7-8-27-18-4-2-1-3-17(18)25-22(23(27)29)26-9-11-32-12-10-26/h1-6,13H,7-12,14-15H2,(H,24,28) |
| Total Energy | -1799.214763 |
| Entropy | 3.037632D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1799.213819 |
| Standard InChI Key | InChIKey=LQKXDQRLFJKFOZ-UHFFFAOYSA-N |
| Final Isomeric SMILES | O=C(CCN1[C]2[CH][CH][CH][CH][C]2N=C(N3CCSCC3)C1=O)NC[C]4[CH][CH][C]5OCO[C]5[CH]4 |
| SMILES | O=C(CCN1C(=O)C(=N[C]2[C]1[CH][CH][CH][CH]2)N1CCSCC1)NC[C]1[CH][CH][C]2[C]([CH]1)OCO2 |
| Gibbs energy | -1799.304386 |
| Thermal correction to Energy | 0.512609 |
| Thermal correction to Enthalpy | 0.513553 |
| Thermal correction to Gibbs energy | 0.422985 |
