| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOC(=O)c1c(csc1NC(=O)COc2cc(ccc2C(C)C)C)c3ccc(cc3)Br |
| Molar mass | 515.07659 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.87957 |
| Number of basis functions | 551 |
| Zero Point Vibrational Energy | 0.496394 |
| InChI | InChI=1/C25H26BrNO4S/c1-5-30-25(29)23-20(17-7-9-18(26)10-8-17)14-32-24(23)27-22(28)13-31-21-12-16(4)6-11-19(21)15(2)3/h6-12,14-15H,5,13H2,1-4H3,(H,27,28)/f/h27H |
| Number of occupied orbitals | 133 |
| Energy at 0K | -4282.681313 |
| Input SMILES | CCOC(=O)c1c(scc1c1ccc(cc1)Br)NC(=O)COc1cc(C)ccc1C(C)C |
| Number of orbitals | 551 |
| Number of virtual orbitals | 418 |
| Standard InChI | InChI=1S/C25H26BrNO4S/c1-5-30-25(29)23-20(17-7-9-18(26)10-8-17)14-32-24(23)27-22(28)13-31-21-12-16(4)6-11-19(21)15(2)3/h6-12,14-15H,5,13H2,1-4H3,(H,27,28) |
| Total Energy | -4282.650409 |
| Entropy | 3.489284D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4282.649465 |
| Standard InChI Key | InChIKey=LVXRJZJJKGJXKA-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCOC(=O)[C]1[C](NC(=O)CO[C]2[CH][C](C)[CH][CH][C]2C(C)C)SC=C1[C]3[CH][CH][C](Br)[CH][CH]3 |
| SMILES | CCOC(=O)[C]1[C](SC=[C]1[C]1[CH][CH][C]([CH][CH]1)Br)NC(=O)CO[C]1[CH][C]([CH][CH][C]1C(C)C)C |
| Gibbs energy | -4282.753498 |
| Thermal correction to Energy | 0.527298 |
| Thermal correction to Enthalpy | 0.528243 |
| Thermal correction to Gibbs energy | 0.424209 |
