| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCN(c1cccc2c1cccc2)C(=O)CSc3nnc(n3CC(=O)[O-])c4ccc(cc4)Cl |
| Molar mass | 479.09447 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.51548 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.434194 |
| InChI | InChI=1/C24H20ClN4O3S/c1-2-28(20-9-5-7-16-6-3-4-8-19(16)20)21(30)15-33-24-27-26-23(29(24)14-22(31)32)17-10-12-18(25)13-11-17/h3-13H,2,14-15H2,1H3 |
| Number of occupied orbitals | 125 |
| Energy at 0K | -2219.504082 |
| Input SMILES | CCN(c1cccc2c1cccc2)C(=O)CSc1nnc(n1CC(=O)[O-])c1ccc(cc1)Cl |
| Number of orbitals | 543 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C24H20ClN4O3S/c1-2-28(20-9-5-7-16-6-3-4-8-19(16)20)21(30)15-33-24-27-26-23(29(24)14-22(31)32)17-10-12-18(25)13-11-17/h3-13H,2,14-15H2,1H3 |
| Total Energy | -2219.476999 |
| Entropy | 2.992722D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -2219.476054 |
| Standard InChI Key | InChIKey=ASDMWVHLOCKGKD-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCN(C(=O)CS[C]1[N][N][C]([C]2[CH][CH][C](Cl)[CH][CH]2)N1C[C]([O])[O])C3=CC=C[C]4C=CC=C[C]34 |
| SMILES | CCN([C]1=[CH][CH]=[CH][C]2[C]1[CH]=[CH][CH]=[CH]2)C(=O)CS[C]1[N][N][C]([N]1C[C]([O])[O])[C]1[CH][CH][C]([CH][CH]1)Cl |
| Gibbs energy | -2219.565282 |
| Thermal correction to Energy | 0.461278 |
| Thermal correction to Enthalpy | 0.462222 |
| Thermal correction to Gibbs energy | 0.372994 |
