| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | C[C@H]1C(=C(NO1)C)COc2ccc(cc2)C(=O)NNC(=O)C3=NN=C(C3)c4ccccc4 |
| Molar mass | 433.175 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 10.32691 |
| Number of basis functions | 526 |
| Zero Point Vibrational Energy | 0.470741 |
| InChI | InChI=1/C23H23N5O4/c1-14-19(15(2)32-28-14)13-31-18-10-8-17(9-11-18)22(29)26-27-23(30)21-12-20(24-25-21)16-6-4-3-5-7-16/h3-11,15,28H,12-13H2,1-2H3,(H,26,29)(H,27,30)/t15-/m0/s1/f/h26-27H |
| Number of occupied orbitals | 114 |
| Energy at 0K | -1455.465879 |
| Input SMILES | O=C(C1=NN=C(C1)c1ccccc1)NNC(=O)c1ccc(cc1)OCC1=C(C)NO[C@H]1C |
| Number of orbitals | 526 |
| Number of virtual orbitals | 412 |
| Standard InChI | InChI=1S/C23H23N5O4/c1-14-19(15(2)32-28-14)13-31-18-10-8-17(9-11-18)22(29)26-27-23(30)21-12-20(24-25-21)16-6-4-3-5-7-16/h3-11,15,28H,12-13H2,1-2H3,(H,26,29)(H,27,30)/t15-/m0/s1 |
| Total Energy | -1455.438194 |
| Entropy | 3.144323D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -1455.43725 |
| Standard InChI Key | InChIKey=FRFDFERWGNMNDP-HNNXBMFYSA-N |
| Final Isomeric SMILES | C[C@@H]1ONC(=C1CO[C]2[CH][CH][C]([CH][CH]2)C(=O)NNC(=O)C3=NN=C(C3)[C]4[CH][CH][CH][CH][CH]4)C |
| SMILES | O=C(C1=NN=C(C1)[C]1[CH][CH][CH][CH][CH]1)NNC(=O)[C]1[CH][CH][C]([CH][CH]1)OCC1=C(C)NO[C@H]1C |
| Gibbs energy | -1455.530998 |
| Thermal correction to Energy | 0.498425 |
| Thermal correction to Enthalpy | 0.499369 |
| Thermal correction to Gibbs energy | 0.405621 |
