| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(cc1)NC(=O)CSC2=NN[C@H](N2c3ccc(cc3)Cl)Cc4cc(=O)[nH]c(=O)[nH]4 |
| Molar mass | 484.10844 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.99358 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.446923 |
| InChI | InChI=1/C22H21ClN6O3S/c1-13-2-6-15(7-3-13)24-20(31)12-33-22-28-27-18(10-16-11-19(30)26-21(32)25-16)29(22)17-8-4-14(23)5-9-17/h2-9,11,18,27H,10,12H2,1H3,(H,24,31)(H2,25,26,30,32)/t18-/m1/s1/f/h24-26H |
| Number of occupied orbitals | 126 |
| Energy at 0K | -2253.18518 |
| Input SMILES | O=C(Nc1ccc(cc1)C)CSC1=NN[C@H](N1c1ccc(cc1)Cl)Cc1cc(=O)[nH]c(=O)[nH]1 |
| Number of orbitals | 545 |
| Number of virtual orbitals | 419 |
| Standard InChI | InChI=1S/C22H21ClN6O3S/c1-13-2-6-15(7-3-13)24-20(31)12-33-22-28-27-18(10-16-11-19(30)26-21(32)25-16)29(22)17-8-4-14(23)5-9-17/h2-9,11,18,27H,10,12H2,1H3,(H,24,31)(H2,25,26,30,32)/t18-/m1/s1 |
| Total Energy | -2253.156351 |
| Entropy | 3.356465D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2253.155407 |
| Standard InChI Key | InChIKey=CRYCCDWCOAFEFZ-GOSISDBHSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C]([CH][CH]1)NC(=O)CSC2=NN[C@@H](CC3=CC(=O)NC(=O)N3)N2[C]4[CH][CH][C](Cl)[CH][CH]4 |
| SMILES | O=c1cc([nH]c(=O)[nH]1)C[C@@H]1NN=C(N1[C]1[CH][CH][C]([CH][CH]1)Cl)SCC(=O)N[C]1[CH][CH][C]([CH][CH]1)C |
| Gibbs energy | -2253.25548 |
| Thermal correction to Energy | 0.475751 |
| Thermal correction to Enthalpy | 0.476695 |
| Thermal correction to Gibbs energy | 0.376622 |
