| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cn1c2c(c(=O)nc1SCc3cccc(c3)Cl)[C@@H](CC(=O)N2)c4ccc(cc4)OCC(=O)N |
| Molar mass | 484.0972 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23685 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.44696 |
| InChI | InChI=1/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-3-2-4-15(24)9-13)17(10-19(30)26-21)14-5-7-16(8-6-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1/f/h26H,25H2 |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2257.024995 |
| Input SMILES | O=C1C[C@@H](c2ccc(cc2)OCC(=O)N)c2c(N1)n(C)c(nc2=O)SCc1cccc(c1)Cl |
| Number of orbitals | 545 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C23H21ClN4O4S/c1-28-21-20(22(31)27-23(28)33-12-13-3-2-4-15(24)9-13)17(10-19(30)26-21)14-5-7-16(8-6-14)32-11-18(25)29/h2-9,17H,10-12H2,1H3,(H2,25,29)(H,26,30)/t17-/m0/s1 |
| Total Energy | -2256.996417 |
| Entropy | 3.209056D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2256.995473 |
| Standard InChI Key | InChIKey=LEDAMNUPMLKEMT-KRWDZBQOSA-N |
| Final Isomeric SMILES | CN1C(=NC(=O)C2=C1NC(=O)C[C@H]2[C]3[CH][CH][C]([CH][CH]3)OCC(N)=O)SC[C]4[CH][CH][CH][C](Cl)[CH]4 |
| SMILES | O=C1Nc2n(C)c(SC[C]3[CH][CH][CH][C]([CH]3)Cl)nc(=O)c2[C@@H](C1)[C]1[CH][CH][C]([CH][CH]1)OCC(=O)N |
| Gibbs energy | -2257.091151 |
| Thermal correction to Energy | 0.475538 |
| Thermal correction to Enthalpy | 0.476482 |
| Thermal correction to Gibbs energy | 0.380804 |
