| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCOc1ccnc-2c1C(=O)CCc3c2n(c(c3c4ccccc4O)C)c5ccccc5O |
| Molar mass | 440.17361 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.50297 |
| Number of basis functions | 543 |
| Zero Point Vibrational Energy | 0.49111 |
| InChI | InChI=1/C27H24N2O4/c1-3-33-23-14-15-28-26-25(23)22(32)13-12-18-24(17-8-4-6-10-20(17)30)16(2)29(27(18)26)19-9-5-7-11-21(19)31/h4-11,14-15,30-31H,3,12-13H2,1-2H3 |
| Number of occupied orbitals | 116 |
| Energy at 0K | -1444.278979 |
| Input SMILES | CCOc1ccnc2-c3n(c(c(c3CCC(=O)c12)c1ccccc1O)C)c1ccccc1O |
| Number of orbitals | 543 |
| Number of virtual orbitals | 427 |
| Standard InChI | InChI=1S/C27H24N2O4/c1-3-33-23-14-15-28-26-25(23)22(32)13-12-18-24(17-8-4-6-10-20(17)30)16(2)29(27(18)26)19-9-5-7-11-21(19)31/h4-11,14-15,30-31H,3,12-13H2,1-2H3 |
| Total Energy | -1444.252193 |
| Entropy | 2.910783D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1444.251249 |
| Standard InChI Key | InChIKey=FMHQNNVNRKOZQF-UHFFFAOYSA-N |
| Final Isomeric SMILES | CCO[C]1[CH][CH][N][C]2[C]3[C](CCC(=O)[C]12)[C]([C](C)N3[C]4[CH][CH][CH][CH][C]4O)[C]5[CH][CH][CH][CH][C]5O |
| SMILES | CCO[C]1[CH][CH][N][C]2[C]1C(=O)CC[C]1[C]2[N@@]([C]2[CH][CH][CH][CH][C]2O)[C]([C]1[C]1[CH][CH][CH][CH][C]1O)C |
| Gibbs energy | -1444.338034 |
| Thermal correction to Energy | 0.517895 |
| Thermal correction to Enthalpy | 0.51884 |
| Thermal correction to Gibbs energy | 0.432054 |
