| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCCOc1ccc(cc1C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)O[C@H](C)CC)Br |
| Molar mass | 527.10895 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.15413 |
| Number of basis functions | 559 |
| Zero Point Vibrational Energy | 0.548262 |
| InChI | InChI=1/C22H30BrN3O5S/c1-4-6-11-30-18-8-7-15(23)12-16(18)20(28)25-22(32)26-10-9-24-21(29)17(26)13-19(27)31-14(3)5-2/h7-8,12,14,17H,4-6,9-11,13H2,1-3H3,(H,24,29)(H,25,28,32)/t14-,17-/m1/s1/f/h24-25H |
| Number of occupied orbitals | 137 |
| Energy at 0K | -4355.138106 |
| Input SMILES | CCCCOc1ccc(cc1C(=O)NC(=S)N1CCNC(=O)[C@H]1CC(=O)O[C@@H](CC)C)Br |
| Number of orbitals | 559 |
| Number of virtual orbitals | 422 |
| Standard InChI | InChI=1S/C22H30BrN3O5S/c1-4-6-11-30-18-8-7-15(23)12-16(18)20(28)25-22(32)26-10-9-24-21(29)17(26)13-19(27)31-14(3)5-2/h7-8,12,14,17H,4-6,9-11,13H2,1-3H3,(H,24,29)(H,25,28,32)/t14-,17-/m1/s1 |
| Total Energy | -4355.105931 |
| Entropy | 3.501962D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4355.104987 |
| Standard InChI Key | InChIKey=KZLUDRVZFYAPJH-RHSMWYFYSA-N |
| Final Isomeric SMILES | CCCCO[C]1[CH][CH][C](Br)[CH][C]1C(=O)NC(=S)N2CCNC(=O)[C@H]2CC(=O)O[C@H](C)CC |
| SMILES | CCCCO[C]1[CH][CH][C]([CH][C]1C(=O)N[C]([N]1CC[NH][C](=O)[C@H]1CC(=O)O[C@@H](CC)C)=S)Br |
| Gibbs energy | -4355.209398 |
| Thermal correction to Energy | 0.580437 |
| Thermal correction to Enthalpy | 0.581381 |
| Thermal correction to Gibbs energy | 0.476969 |
