| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1ccc(c(c1)C)NC(=O)CCC(=O)NNC(=S)NC(=O)COc2ccc(c(c2)C)Br |
| Molar mass | 520.07799 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36964 |
| Number of basis functions | 549 |
| Zero Point Vibrational Energy | 0.48398 |
| InChI | InChI=1/C22H25BrN4O4S/c1-13-4-7-18(15(3)10-13)24-19(28)8-9-20(29)26-27-22(32)25-21(30)12-31-16-5-6-17(23)14(2)11-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,28)(H,26,29)(H2,25,27,30,32)/f/h24-27H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -4331.840053 |
| Input SMILES | O=C(NNC(=S)NC(=O)COc1ccc(c(c1)C)Br)CCC(=O)Nc1ccc(cc1C)C |
| Number of orbitals | 549 |
| Number of virtual orbitals | 415 |
| Standard InChI | InChI=1S/C22H25BrN4O4S/c1-13-4-7-18(15(3)10-13)24-19(28)8-9-20(29)26-27-22(32)25-21(30)12-31-16-5-6-17(23)14(2)11-16/h4-7,10-11H,8-9,12H2,1-3H3,(H,24,28)(H,26,29)(H2,25,27,30,32) |
| Total Energy | -4331.808186 |
| Entropy | 3.650746D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4331.807242 |
| Standard InChI Key | InChIKey=MJERVYIRJSCDCG-UHFFFAOYSA-N |
| Final Isomeric SMILES | C[C]1[CH][CH][C](NC(=O)CCC(=O)NNC(=S)NC(=O)CO[C]2[CH][CH][C](Br)[C](C)[CH]2)[C](C)[CH]1 |
| SMILES | O=C(NNC(=S)NC(=O)CO[C]1[CH][CH][C]([C]([CH]1)C)Br)CCC(=O)N[C]1[CH][CH][C]([CH][C]1C)C |
| Gibbs energy | -4331.916089 |
| Thermal correction to Energy | 0.515847 |
| Thermal correction to Enthalpy | 0.516792 |
| Thermal correction to Gibbs energy | 0.407945 |
