| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCc1ccc(cc1)[C@H](C)NC(=O)COC(=O)c2ccccc2SCc3c(noc3C)C |
| Molar mass | 452.17698 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.88501 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.525319 |
| InChI | InChI=1/C25H28N2O4S/c1-5-19-10-12-20(13-11-19)16(2)26-24(28)14-30-25(29)21-8-6-7-9-23(21)32-15-22-17(3)27-31-18(22)4/h6-13,16H,5,14-15H2,1-4H3,(H,26,28)/t16-/m0/s1/f/h26H |
| Number of occupied orbitals | 120 |
| Energy at 0K | -1768.341135 |
| Input SMILES | CCc1ccc(cc1)[C@@H](NC(=O)COC(=O)c1ccccc1SCc1c(C)noc1C)C |
| Number of orbitals | 540 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C25H28N2O4S/c1-5-19-10-12-20(13-11-19)16(2)26-24(28)14-30-25(29)21-8-6-7-9-23(21)32-15-22-17(3)27-31-18(22)4/h6-13,16H,5,14-15H2,1-4H3,(H,26,28)/t16-/m0/s1 |
| Total Energy | -1768.310371 |
| Entropy | 3.429381D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1768.309427 |
| Standard InChI Key | InChIKey=QERBPZRZUIEOQD-INIZCTEOSA-N |
| Final Isomeric SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@H](C)NC(=O)COC(=O)[C]2[CH][CH][CH][CH][C]2SCc3c(C)onc3C |
| SMILES | CC[C]1[CH][CH][C]([CH][CH]1)[C@@H](NC(=O)COC(=O)[C]1[CH][CH][CH][CH][C]1SC[C]1=C(C)ON=[C]1C)C |
| Gibbs energy | -1768.411674 |
| Thermal correction to Energy | 0.556082 |
| Thermal correction to Enthalpy | 0.557026 |
| Thermal correction to Gibbs energy | 0.454779 |
