| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3c(c(nn3CC)C)Br |
| Molar mass | 468.19741 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.36393 |
| Number of basis functions | 520 |
| Zero Point Vibrational Energy | 0.60384 |
| InChI | InChI=1/C21H35BrN5O2/c1-5-7-14(3)24-19(28)16-12-26(13-21(16)8-10-23-11-9-21)20(29)18-17(22)15(4)25-27(18)6-2/h14,16H,5-13,23H2,1-4H3,(H,24,28)/t14-,16+/m0/s1/f/h24H |
| Number of occupied orbitals | 123 |
| Energy at 0K | -3806.68466 |
| Input SMILES | CCC[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1n(CC)nc(c1Br)C)C |
| Number of orbitals | 520 |
| Number of virtual orbitals | 397 |
| Standard InChI | InChI=1S/C21H35BrN5O2/c1-5-7-14(3)24-19(28)16-12-26(13-21(16)8-10-23-11-9-21)20(29)18-17(22)15(4)25-27(18)6-2/h14,16H,5-13,23H2,1-4H3,(H,24,28)/t14-,16+/m0/s1 |
| Total Energy | -3806.65535 |
| Entropy | 3.176388D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3806.654406 |
| Standard InChI Key | InChIKey=CIBIODDDFQGRTR-GOEBONIOSA-N |
| Final Isomeric SMILES | CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[C](Br)[C](C)[N]N3CC |
| SMILES | CCC[C@@H]([NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C]([C]([N][N]1CC)C)Br)C |
| Gibbs energy | -3806.74911 |
| Thermal correction to Energy | 0.633151 |
| Thermal correction to Enthalpy | 0.634095 |
| Thermal correction to Gibbs energy | 0.539391 |
