| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | NCCC(=O)N3CCc1c([nH]c2ccc(Cl)cc12)C3c4c[nH]c5ccccc45 |
| Molar mass | 392.14039 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.01862 |
| Number of basis functions | 466 |
| Zero Point Vibrational Energy | 0.426909 |
| InChI | InChI=1/C22H21ClN4O/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18/h1-6,11-12,22,25-26H,7-10,24H2/t22-/m1/s1 |
| Number of occupied orbitals | 103 |
| Energy at 0K | -1597.060851 |
| Input SMILES | NCCC(=O)N1CCc2c(C1c1c[nH]c3c1cccc3)[nH]c1c2cc(cc1)Cl |
| Number of orbitals | 466 |
| Number of virtual orbitals | 363 |
| Standard InChI | InChI=1S/C22H21ClN4O/c23-13-5-6-19-16(11-13)15-8-10-27(20(28)7-9-24)22(21(15)26-19)17-12-25-18-4-2-1-3-14(17)18/h1-6,11-12,22,25-26H,7-10,24H2/t22-/m1/s1 |
| Total Energy | -1597.03846 |
| Entropy | 2.585578D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1597.037515 |
| Standard InChI Key | InChIKey=RZWDIJSUPRNDRE-JOCHJYFZSA-N |
| Final Isomeric SMILES | NCCC(=O)N1CCC2=C(N[C]3[CH][CH][C](Cl)[CH][C]23)[C@H]1C4=CN[C]5[CH][CH][CH][CH][C]45 |
| SMILES | NCCC(=O)N1CC[C]2=C([C@H]1[C]1=CN[C]3[C]1[CH][CH][CH][CH]3)N[C]1[C]2[CH][C]([CH][CH]1)Cl |
| Gibbs energy | -1597.114604 |
| Thermal correction to Energy | 0.4493 |
| Thermal correction to Enthalpy | 0.450244 |
| Thermal correction to Gibbs energy | 0.373156 |
