| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(ccc1C2(CC[NH+](CC2)Cc3cc(ccc3O)c4cnccn4)O)Cl |
| Molar mass | 396.14788 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.78977 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.453058 |
| InChI | InChI=1/C22H23ClN3O2/c23-19-4-2-18(3-5-19)22(28)7-11-26(12-8-22)15-17-13-16(1-6-21(17)27)20-14-24-9-10-25-20/h1-6,9-10,13-14,26-28H,7-8,11-12,15H2 |
| Number of occupied orbitals | 104 |
| Energy at 0K | -1618.406661 |
| Input SMILES | Clc1ccc(cc1)C1(O)CC[NH+](CC1)Cc1cc(ccc1O)c1cnccn1 |
| Number of orbitals | 470 |
| Number of virtual orbitals | 366 |
| Standard InChI | InChI=1S/C22H23ClN3O2/c23-19-4-2-18(3-5-19)22(28)7-11-26(12-8-22)15-17-13-16(1-6-21(17)27)20-14-24-9-10-25-20/h1-6,9-10,13-14,26-28H,7-8,11-12,15H2 |
| Total Energy | -1618.384381 |
| Entropy | 2.613215D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1618.383437 |
| Standard InChI Key | InChIKey=VCJRHKXBXOUCKP-UHFFFAOYSA-N |
| Final Isomeric SMILES | O[C]1[CH][CH][C]([CH][C]1C[NH]2CCC(O)(CC2)[C]3[CH][CH][C](Cl)[CH][CH]3)[C]4[CH][N][CH][CH][N]4 |
| SMILES | Cl[C]1[CH][CH][C]([CH][CH]1)[C@]1(O)CC[NH](CC1)C[C]1[CH][C]([CH][CH][C]1O)[C]1[CH][N][CH][CH][N]1 |
| Gibbs energy | -1618.46135 |
| Thermal correction to Energy | 0.475337 |
| Thermal correction to Enthalpy | 0.476281 |
| Thermal correction to Gibbs energy | 0.398369 |
