| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC[C@H](C)Oc1cccc(c1)C(=O)NC(=S)NNC(=O)COc2ccc(cc2Br)C(C)C |
| Molar mass | 521.09839 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.80474 |
| Number of basis functions | 555 |
| Zero Point Vibrational Energy | 0.522061 |
| InChI | InChI=1/C23H28BrN3O4S/c1-5-15(4)31-18-8-6-7-17(11-18)22(29)25-23(32)27-26-21(28)13-30-20-10-9-16(14(2)3)12-19(20)24/h6-12,14-15H,5,13H2,1-4H3,(H,26,28)(H2,25,27,29,32)/t15-/m0/s1/f/h25-27H |
| Number of occupied orbitals | 135 |
| Energy at 0K | -4316.945008 |
| Input SMILES | CC[C@@H](Oc1cccc(c1)C(=O)NC(=S)NNC(=O)COc1ccc(cc1Br)C(C)C)C |
| Number of orbitals | 555 |
| Number of virtual orbitals | 420 |
| Standard InChI | InChI=1S/C23H28BrN3O4S/c1-5-15(4)31-18-8-6-7-17(11-18)22(29)25-23(32)27-26-21(28)13-30-20-10-9-16(14(2)3)12-19(20)24/h6-12,14-15H,5,13H2,1-4H3,(H,26,28)(H2,25,27,29,32)/t15-/m0/s1 |
| Total Energy | -4316.913512 |
| Entropy | 3.428576D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4316.912568 |
| Standard InChI Key | InChIKey=WXXWGAOGPHIYAR-HNNXBMFYSA-N |
| Final Isomeric SMILES | CC[C@H](C)O[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)NNC(=O)CO[C]2[CH][CH][C]([CH][C]2Br)C(C)C |
| SMILES | CC[C@@H](O[C]1[CH][CH][CH][C]([CH]1)C(=O)NC(=S)NNC(=O)CO[C]1[CH][CH][C]([CH][C]1Br)C(C)C)C |
| Gibbs energy | -4317.014791 |
| Thermal correction to Energy | 0.553557 |
| Thermal correction to Enthalpy | 0.554501 |
| Thermal correction to Gibbs energy | 0.452278 |
