| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c2cccc(c2[nH]c1C[NH2+][C@@H]3CCCc4c3cnn4c5ccccn5)Cl |
| Molar mass | 392.1642 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.90923 |
| Number of basis functions | 470 |
| Zero Point Vibrational Energy | 0.455327 |
| InChI | InChI=1/C22H23ClN5/c1-14-15-6-4-7-17(23)22(15)27-19(14)13-25-18-8-5-9-20-16(18)12-26-28(20)21-10-2-3-11-24-21/h2-4,6-7,10-12,18,27H,5,8-9,13,25H2,1H3/t18-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1577.566884 |
| Input SMILES | Clc1cccc2c1[nH]c(c2C)C[NH2+][C@@H]1CCCc2c1cnn2c1ccccn1 |
| Number of orbitals | 470 |
| Number of virtual orbitals | 367 |
| Standard InChI | InChI=1S/C22H23ClN5/c1-14-15-6-4-7-17(23)22(15)27-19(14)13-25-18-8-5-9-20-16(18)12-26-28(20)21-10-2-3-11-24-21/h2-4,6-7,10-12,18,27H,5,8-9,13,25H2,1H3/t18-/m1/s1 |
| Total Energy | -1577.544634 |
| Entropy | 2.632165D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1577.54369 |
| Standard InChI Key | InChIKey=OSBRNBJIJPDXIJ-GOSISDBHSA-N |
| Final Isomeric SMILES | CC1=C(C[NH2][C@@H]2CCC[C]3[C]2[CH][N]N3[C]4[CH][CH][CH][CH][N]4)N[C]5[C](Cl)[CH][CH][CH][C]15 |
| SMILES | Cl[C]1[CH][CH][CH][C]2[C]1NC(=[C]2C)C[NH2][C@@H]1CCC[C]2[C]1[CH][N][N@]2[C]1[CH][CH][CH][CH][N]1 |
| Gibbs energy | -1577.622168 |
| Thermal correction to Energy | 0.477578 |
| Thermal correction to Enthalpy | 0.478522 |
| Thermal correction to Gibbs energy | 0.400044 |
