| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCN1c2ccccc2[C@@]3(C1=O)c4c(cc(n(c4=O)Cc5ccncc5)C)OC(=C3C(=O)OC)N |
| Molar mass | 486.19032 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.19657 |
| Number of basis functions | 592 |
| Zero Point Vibrational Energy | 0.53417 |
| InChI | InChI=1/C27H26N4O5/c1-4-13-30-19-8-6-5-7-18(19)27(26(30)34)21-20(36-23(28)22(27)25(33)35-3)14-16(2)31(24(21)32)15-17-9-11-29-12-10-17/h5-12,14H,4,13,15,28H2,1-3H3/t27-/m1/s1 |
| Number of occupied orbitals | 128 |
| Energy at 0K | -1629.212672 |
| Input SMILES | CCCN1c2ccccc2[C@]2(C1=O)C(=C(N)Oc1c2c(=O)n(c(c1)C)Cc1ccncc1)C(=O)OC |
| Number of orbitals | 592 |
| Number of virtual orbitals | 464 |
| Standard InChI | InChI=1S/C27H26N4O5/c1-4-13-30-19-8-6-5-7-18(19)27(26(30)34)21-20(36-23(28)22(27)25(33)35-3)14-16(2)31(24(21)32)15-17-9-11-29-12-10-17/h5-12,14H,4,13,15,28H2,1-3H3/t27-/m1/s1 |
| Total Energy | -1629.182644 |
| Entropy | 3.153379D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1629.1817 |
| Standard InChI Key | InChIKey=QRDAHTKWMLOFAU-HHHXNRCGSA-N |
| Final Isomeric SMILES | CCCN1C(=O)[C@@]2(c3ccccc13)C(=C(N)OC4=C2C(=O)N(Cc5ccncc5)C(=C4)C)C(=O)OC |
| SMILES | CCCN1c2ccccc2[C@]2(C1=O)C(=C(N)Oc1c2c(=O)n(c(c1)C)Cc1ccncc1)C(=O)OC |
| Gibbs energy | -1629.275718 |
| Thermal correction to Energy | 0.564198 |
| Thermal correction to Enthalpy | 0.565142 |
| Thermal correction to Gibbs energy | 0.471124 |
