| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CC(C)(C)c1ccc(c(c1)Br)OCC(=O)NNC(=S)NC(=O)c2ccc(cc2)C(=O)OC |
| Molar mass | 521.062 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.18596 |
| Number of basis functions | 547 |
| Zero Point Vibrational Energy | 0.473625 |
| InChI | InChI=1/C22H24BrN3O5S/c1-22(2,3)15-9-10-17(16(23)11-15)31-12-18(27)25-26-21(32)24-19(28)13-5-7-14(8-6-13)20(29)30-4/h5-11H,12H2,1-4H3,(H,25,27)(H2,24,26,28,32)/f/h24-26H |
| Number of occupied orbitals | 134 |
| Energy at 0K | -4351.680867 |
| Input SMILES | COC(=O)c1ccc(cc1)C(=O)NC(=S)NNC(=O)COc1ccc(cc1Br)C(C)(C)C |
| Number of orbitals | 547 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C22H24BrN3O5S/c1-22(2,3)15-9-10-17(16(23)11-15)31-12-18(27)25-26-21(32)24-19(28)13-5-7-14(8-6-13)20(29)30-4/h5-11H,12H2,1-4H3,(H,25,27)(H2,24,26,28,32) |
| Total Energy | -4351.650501 |
| Entropy | 3.277612D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4351.649557 |
| Standard InChI Key | InChIKey=RKONIYJZORUBEE-UHFFFAOYSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)NC(=S)NNC(=O)CO[C]2[CH][CH][C]([CH][C]2Br)C(C)(C)C |
| SMILES | COC(=O)[C]1[CH][CH][C]([CH][CH]1)C(=O)NC(=S)NNC(=O)CO[C]1[CH][CH][C]([CH][C]1Br)C(C)(C)C |
| Gibbs energy | -4351.747279 |
| Thermal correction to Energy | 0.503991 |
| Thermal correction to Enthalpy | 0.504935 |
| Thermal correction to Gibbs energy | 0.407213 |
