| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | COCCn1c(=O)c2c3c(sc2nc1SCC(=O)N[C@@H]4CCOc5c4cccc5)CCCC3 |
| Molar mass | 485.1443 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.72011 |
| Number of basis functions | 557 |
| Zero Point Vibrational Energy | 0.523769 |
| InChI | InChI=1/C24H27N3O4S2/c1-30-13-11-27-23(29)21-16-7-3-5-9-19(16)33-22(21)26-24(27)32-14-20(28)25-17-10-12-31-18-8-4-2-6-15(17)18/h2,4,6,8,17H,3,5,7,9-14H2,1H3,(H,25,28)/t17-/m1/s1/f/h25H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -2181.892876 |
| Input SMILES | COCCn1c(SCC(=O)N[C@@H]2CCOc3c2cccc3)nc2c(c1=O)c1CCCCc1s2 |
| Number of orbitals | 557 |
| Number of virtual orbitals | 429 |
| Standard InChI | InChI=1S/C24H27N3O4S2/c1-30-13-11-27-23(29)21-16-7-3-5-9-19(16)33-22(21)26-24(27)32-14-20(28)25-17-10-12-31-18-8-4-2-6-15(17)18/h2,4,6,8,17H,3,5,7,9-14H2,1H3,(H,25,28)/t17-/m1/s1 |
| Total Energy | -2181.864092 |
| Entropy | 3.178232D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2181.863148 |
| Standard InChI Key | InChIKey=DGCZXMZOCBGVMC-QGZVFWFLSA-N |
| Final Isomeric SMILES | COCCN1[C]([N][C]2SC3=C(CCCC3)[C]2C1=O)SCC(=O)N[C@@H]4CCO[C]5[CH][CH][CH][CH][C]45 |
| SMILES | COCCN1[C]([N][C]2[C]([C]3=C(S2)CCCC3)C1=O)SCC(=O)N[C@@H]1CCO[C]2[C]1[CH][CH][CH][CH]2 |
| Gibbs energy | -2181.957907 |
| Thermal correction to Energy | 0.552554 |
| Thermal correction to Enthalpy | 0.553498 |
| Thermal correction to Gibbs energy | 0.458739 |
