| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CCCc1c2c(n[nH]1)OC(=C([C@H]2c3ccc(c(c3)Cn4c(c(c(n4)C)Br)C)OC)C#N)N |
| Molar mass | 496.12224 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.64447 |
| Number of basis functions | 545 |
| Zero Point Vibrational Energy | 0.491876 |
| InChI | InChI=1/C23H25BrN6O2/c1-5-6-17-20-19(16(10-25)22(26)32-23(20)28-27-17)14-7-8-18(31-4)15(9-14)11-30-13(3)21(24)12(2)29-30/h7-9,19H,5-6,11,26H2,1-4H3,(H,27,28)/t19-/m1/s1/f/h27H |
| Number of occupied orbitals | 128 |
| Energy at 0K | -3931.285175 |
| Input SMILES | CCCc1[nH]nc2c1[C@H](c1ccc(c(c1)Cn1nc(c(c1C)Br)C)OC)C(=C(O2)N)C#N |
| Number of orbitals | 545 |
| Number of virtual orbitals | 417 |
| Standard InChI | InChI=1S/C23H25BrN6O2/c1-5-6-17-20-19(16(10-25)22(26)32-23(20)28-27-17)14-7-8-18(31-4)15(9-14)11-30-13(3)21(24)12(2)29-30/h7-9,19H,5-6,11,26H2,1-4H3,(H,27,28)/t19-/m1/s1 |
| Total Energy | -3931.255344 |
| Entropy | 3.222405D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3931.2544 |
| Standard InChI Key | InChIKey=VMGCLQXGMMFRAL-LJQANCHMSA-N |
| Final Isomeric SMILES | CCC[C]1N[N][C]2OC(=C(C#N)[C@@H]([C]3[CH][CH][C](OC)[C]([CH]3)CN4[N][C](C)[C](Br)[C]4C)[C]12)N |
| SMILES | CCC[C]1[C]2[C]([N][NH]1)OC(=C([C@H]2[C]1[CH][CH][C]([C]([CH]1)C[N]1[N][C]([C]([C]1C)Br)C)OC)C#N)N |
| Gibbs energy | -3931.350476 |
| Thermal correction to Energy | 0.521707 |
| Thermal correction to Enthalpy | 0.522651 |
| Thermal correction to Gibbs energy | 0.426575 |
