| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | c1cc(oc1)C(=O)Oc2ccc(cc2)[C@H]3[C@H]4C(=NN=C4OC(=C3C#N)N)c5ccc(cc5)Br |
| Molar mass | 502.02767 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.65535 |
| Number of basis functions | 540 |
| Zero Point Vibrational Energy | 0.375796 |
| InChI | InChI=1/C24H15BrN4O4/c25-15-7-3-14(4-8-15)21-20-19(17(12-26)22(27)33-23(20)29-28-21)13-5-9-16(10-6-13)32-24(30)18-2-1-11-31-18/h1-11,19-20H,27H2/t19-,20+/m1/s1 |
| Number of occupied orbitals | 127 |
| Energy at 0K | -4004.259635 |
| Input SMILES | N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1c1ccc(cc1)OC(=O)c1ccco1)c1ccc(cc1)Br |
| Number of orbitals | 540 |
| Number of virtual orbitals | 413 |
| Standard InChI | InChI=1S/C24H15BrN4O4/c25-15-7-3-14(4-8-15)21-20-19(17(12-26)22(27)33-23(20)29-28-21)13-5-9-16(10-6-13)32-24(30)18-2-1-11-31-18/h1-11,19-20H,27H2/t19-,20+/m1/s1 |
| Total Energy | -4004.233966 |
| Entropy | 2.970350D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -4004.233022 |
| Standard InChI Key | InChIKey=FZNRGBRJBOCVCF-UXHICEINSA-N |
| Final Isomeric SMILES | NC1=C(C#N)[C@@H]([C]2[CH][CH][C]([CH][CH]2)OC(=O)c3occc3)[C@@H]4C(=NN=C4[C]5[CH][CH][C](Br)[CH][CH]5)O1 |
| SMILES | N#CC1=C(N)OC2=NN=C([C@@H]2[C@@H]1[C]1[CH][CH][C]([CH][CH]1)OC(=O)C1=[CH][CH]=CO1)[C]1[CH][CH][C]([CH][CH]1)Br |
| Gibbs energy | -4004.321583 |
| Thermal correction to Energy | 0.401464 |
| Thermal correction to Enthalpy | 0.402409 |
| Thermal correction to Gibbs energy | 0.313847 |
