| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | Cc1c(n2c3c(=O)[nH]c(=O)n(c3nc2n1CCNc4ccc(c(c4)Cl)OC)C)C |
| Molar mass | 416.13637 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.23739 |
| Number of basis functions | 481 |
| Zero Point Vibrational Energy | 0.426554 |
| InChI | InChI=1/C19H21ClN6O3/c1-10-11(2)26-15-16(24(3)19(28)23-17(15)27)22-18(26)25(10)8-7-21-12-5-6-14(29-4)13(20)9-12/h5-6,9,21H,7-8H2,1-4H3,(H,23,27,28)/f/h23H |
| Number of occupied orbitals | 109 |
| Energy at 0K | -1742.096626 |
| Input SMILES | COc1ccc(cc1Cl)NCCn1c2nc3c(n2c(c1C)C)c(=O)[nH]c(=O)n3C |
| Number of orbitals | 481 |
| Number of virtual orbitals | 372 |
| Standard InChI | InChI=1S/C19H21ClN6O3/c1-10-11(2)26-15-16(24(3)19(28)23-17(15)27)22-18(26)25(10)8-7-21-12-5-6-14(29-4)13(20)9-12/h5-6,9,21H,7-8H2,1-4H3,(H,23,27,28) |
| Total Energy | -1742.070413 |
| Entropy | 2.939896D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1742.069469 |
| Standard InChI Key | InChIKey=AOLXLRRGRSCHSY-UHFFFAOYSA-N |
| Final Isomeric SMILES | CO[C]1[CH][CH][C]([CH][C]1Cl)NCCN2[C]3[N][C]4[C](N3C(=C2C)C)C(=O)NC(=O)N4C |
| SMILES | CO[C]1[CH][CH][C]([CH][C]1Cl)NCCN1C(=C([N]2[C]1[N][C]1[C]2C(=O)NC(=O)N1C)C)C |
| Gibbs energy | -1742.157122 |
| Thermal correction to Energy | 0.452766 |
| Thermal correction to Enthalpy | 0.45371 |
| Thermal correction to Gibbs energy | 0.366058 |
