| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[NH+](C)[C@H](CNC(=O)CSc1nc2c(c3c(s2)CCC3)c(=O)n1CCOC)c4ccccc4 |
| Molar mass | 487.18376 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 9.41479 |
| Number of basis functions | 565 |
| Zero Point Vibrational Energy | 0.574564 |
| InChI | InChI=1/C24H31N4O3S2/c1-27(2)18(16-8-5-4-6-9-16)14-25-20(29)15-32-24-26-22-21(17-10-7-11-19(17)33-22)23(30)28(24)12-13-31-3/h4-6,8-9,18,27H,7,10-15H2,1-3H3,(H,25,29)/t18-/m1/s1/f/h25H |
| Number of occupied orbitals | 129 |
| Energy at 0K | -2163.529877 |
| Input SMILES | COCCn1c(SCC(=O)NC[C@H](c2ccccc2)[NH+](C)C)nc2c(c1=O)c1CCCc1s2 |
| Number of orbitals | 565 |
| Number of virtual orbitals | 436 |
| Standard InChI | InChI=1S/C24H31N4O3S2/c1-27(2)18(16-8-5-4-6-9-16)14-25-20(29)15-32-24-26-22-21(17-10-7-11-19(17)33-22)23(30)28(24)12-13-31-3/h4-6,8-9,18,27H,7,10-15H2,1-3H3,(H,25,29)/t18-/m1/s1 |
| Total Energy | -2163.498716 |
| Entropy | 3.390877D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2163.497772 |
| Standard InChI Key | InChIKey=MJHKKHDISIVRAE-GOSISDBHSA-N |
| Final Isomeric SMILES | COCCN1[C]([N][C]2SC3=C(CCC3)[C]2C1=O)SCC(=O)NC[C@H]([C]4[CH][CH][CH][CH][CH]4)[NH](C)C |
| SMILES | COCCN1[C]([N][C]2[C]([C]3=C(S2)CCC3)C1=O)SCC(=O)NC[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH](C)C |
| Gibbs energy | -2163.598871 |
| Thermal correction to Energy | 0.605724 |
| Thermal correction to Enthalpy | 0.606669 |
| Thermal correction to Gibbs energy | 0.505569 |
