| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(cc1)C(=O)Nc2ccc(c(c2)Cl)c3nc4ccccc4s3 |
| Molar mass | 420.10631 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.53371 |
| Number of basis functions | 485 |
| Zero Point Vibrational Energy | 0.423802 |
| InChI | InChI=1/C24H21ClN2OS/c1-24(2,3)16-10-8-15(9-11-16)22(28)26-17-12-13-18(19(25)14-17)23-27-20-6-4-5-7-21(20)29-23/h4-14H,1-3H3,(H,26,28)/f/h26H |
| Number of occupied orbitals | 110 |
| Energy at 0K | -1961.439038 |
| Input SMILES | O=C(c1ccc(cc1)C(C)(C)C)Nc1ccc(c(c1)Cl)c1nc2c(s1)cccc2 |
| Number of orbitals | 485 |
| Number of virtual orbitals | 375 |
| Standard InChI | InChI=1S/C24H21ClN2OS/c1-24(2,3)16-10-8-15(9-11-16)22(28)26-17-12-13-18(19(25)14-17)23-27-20-6-4-5-7-21(20)29-23/h4-14H,1-3H3,(H,26,28) |
| Total Energy | -1961.414967 |
| Entropy | 2.776757D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1961.414023 |
| Standard InChI Key | InChIKey=KFYXQMDNMYVUNN-UHFFFAOYSA-N |
| Final Isomeric SMILES | CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C(=O)N[C]2[CH][CH][C]([C](Cl)[CH]2)C3=N[C]4[CH][CH][CH][CH][C]4S3 |
| SMILES | O=C([C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)N[C]1[CH][CH][C]([C]([CH]1)Cl)C1=N[C]2[C]([CH][CH][CH][CH]2)S1 |
| Gibbs energy | -1961.496812 |
| Thermal correction to Energy | 0.447873 |
| Thermal correction to Enthalpy | 0.448817 |
| Thermal correction to Gibbs energy | 0.366028 |
