| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)Oc1ccc(cc1Br)C(=O)NC(=S)Nc2ccc(cc2)CC(=O)NC |
| Molar mass | 463.05652 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.70161 |
| Number of basis functions | 483 |
| Zero Point Vibrational Energy | 0.424903 |
| InChI | InChI=1/C20H22BrN3O3S/c1-12(2)27-17-9-6-14(11-16(17)21)19(26)24-20(28)23-15-7-4-13(5-8-15)10-18(25)22-3/h4-9,11-12H,10H2,1-3H3,(H,22,25)(H2,23,24,26,28)/f/h22-24H |
| Number of occupied orbitals | 119 |
| Energy at 0K | -4125.11594 |
| Input SMILES | CNC(=O)Cc1ccc(cc1)NC(=S)NC(=O)c1ccc(c(c1)Br)OC(C)C |
| Number of orbitals | 483 |
| Number of virtual orbitals | 364 |
| Standard InChI | InChI=1S/C20H22BrN3O3S/c1-12(2)27-17-9-6-14(11-16(17)21)19(26)24-20(28)23-15-7-4-13(5-8-15)10-18(25)22-3/h4-9,11-12H,10H2,1-3H3,(H,22,25)(H2,23,24,26,28) |
| Total Energy | -4125.088546 |
| Entropy | 3.157136D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4125.087602 |
| Standard InChI Key | InChIKey=YMRRTUUJOPMURO-UHFFFAOYSA-N |
| Final Isomeric SMILES | CNC(=O)C[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)[C]2[CH][CH][C](OC(C)C)[C](Br)[CH]2 |
| SMILES | CNC(=O)C[C]1[CH][CH][C]([CH][CH]1)NC(=S)NC(=O)[C]1[CH][CH][C]([C]([CH]1)Br)OC(C)C |
| Gibbs energy | -4125.181732 |
| Thermal correction to Energy | 0.452297 |
| Thermal correction to Enthalpy | 0.453241 |
| Thermal correction to Gibbs energy | 0.359111 |
