| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1cc(c2cc(ccc2n1)Br)[C@@H](c3ccncc3)OC[C@@H](C[NH2+]CC[NH3+])O |
| Molar mass | 446.13174 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 7.28388 |
| Number of basis functions | 489 |
| Zero Point Vibrational Energy | 0.502333 |
| InChI | InChI=1/C21H27BrN4O2/c1-14-10-19(18-11-16(22)2-3-20(18)26-14)21(15-4-7-24-8-5-15)28-13-17(27)12-25-9-6-23/h2-5,7-8,10-11,17,21,27H,6,9,12-13,25H2,1,23H3/t17-,21-/m1/s1 |
| Number of occupied orbitals | 115 |
| Energy at 0K | -3747.294314 |
| Input SMILES | [NH3+]CC[NH2+]C[C@H](CO[C@@H](c1cc(C)nc2c1cc(Br)cc2)c1ccncc1)O |
| Number of orbitals | 489 |
| Number of virtual orbitals | 374 |
| Standard InChI | InChI=1S/C21H27BrN4O2/c1-14-10-19(18-11-16(22)2-3-20(18)26-14)21(15-4-7-24-8-5-15)28-13-17(27)12-25-9-6-23/h2-5,7-8,10-11,17,21,27H,6,9,12-13,25H2,1,23H3/t17-,21-/m1/s1 |
| Total Energy | -3747.268246 |
| Entropy | 2.984873D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3747.267301 |
| Standard InChI Key | InChIKey=ZLNATKOPPFCRMN-DYESRHJHSA-N |
| Final Isomeric SMILES | CC1=N[C]2[CH][CH][C](Br)[CH][C]2C(=C1)[C@H](OC[C@H](O)C[NH2]CC[NH3])[C]3[CH][CH][N][CH][CH]3 |
| SMILES | [NH3]CC[NH2]C[C@H](CO[C@@H]([C]1=[CH][C](=[N][C]2[C]1[CH][C]([CH][CH]2)Br)C)[C]1[CH][CH][N][CH][CH]1)O |
| Gibbs energy | -3747.356295 |
| Thermal correction to Energy | 0.528401 |
| Thermal correction to Enthalpy | 0.529346 |
| Thermal correction to Gibbs energy | 0.440352 |
