| Temperature | 298.15 |
| Wave Function / DFT | RHF |
| SMILES | CN1c2ccc(cc2[C@]3(C1=O)c4c(n[nH]c4OC(=C3C(=O)OC)N)c5ccccc5)Br |
| Molar mass | 480.04332 |
| Pressure | 1 |
| Basis set | 6-31G(d) |
| HOMO-LUMO gap | 11.22978 |
| Number of basis functions | 514 |
| Zero Point Vibrational Energy | 0.389985 |
| InChI | InChI=1/C22H17BrN4O4/c1-27-14-9-8-12(23)10-13(14)22(21(27)29)15-17(11-6-4-3-5-7-11)25-26-19(15)31-18(24)16(22)20(28)30-2/h3-10H,24H2,1-2H3,(H,25,26)/t22-/m0/s1/f/h26H |
| Number of occupied orbitals | 122 |
| Energy at 0K | -3929.752003 |
| Input SMILES | COC(=O)C1=C(N)Oc2c([C@]31c1cc(Br)ccc1N(C3=O)C)c(n[nH]2)c1ccccc1 |
| Number of orbitals | 514 |
| Number of virtual orbitals | 392 |
| Standard InChI | InChI=1S/C22H17BrN4O4/c1-27-14-9-8-12(23)10-13(14)22(21(27)29)15-17(11-6-4-3-5-7-11)25-26-19(15)31-18(24)16(22)20(28)30-2/h3-10H,24H2,1-2H3,(H,25,26)/t22-/m0/s1 |
| Total Energy | -3929.726846 |
| Entropy | 2.795573D-04 |
| Number of imaginary frequencies | 0 |
| Enthalpy | -3929.725901 |
| Standard InChI Key | InChIKey=VCJRSBLDDGDQAX-QFIPXVFZSA-N |
| Final Isomeric SMILES | COC(=O)[C]1[C](N)O[C]2N[N][C]([C]3[CH][CH][CH][CH][CH]3)[C]2[C@@]14[C]5[CH][C](Br)[CH][CH][C]5N(C)C4=O |
| SMILES | COC(=O)[C]1[C]([NH2])O[C]2[C]([C]([N][NH]2)[C]2[CH][CH][CH][CH][CH]2)[C@]21[C]1[CH][C]([CH][CH][C]1N(C2=O)C)Br |
| Gibbs energy | -3929.809251 |
| Thermal correction to Energy | 0.415143 |
| Thermal correction to Enthalpy | 0.416087 |
| Thermal correction to Gibbs energy | 0.332737 |
