Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | CC[C@@H](c1ccc(cc1)C)NC(=O)C2CC[NH+](CC2)Cc3nc(no3)c4ccc(cc4)Br |
Molar mass | 497.15521 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.00799 |
Number of basis functions | 555 |
Zero Point Vibrational Energy | 0.560481 |
InChI | InChI=1/C25H30BrN4O2/c1-3-22(18-6-4-17(2)5-7-18)27-25(31)20-12-14-30(15-13-20)16-23-28-24(29-32-23)19-8-10-21(26)11-9-19/h4-11,20,22,30H,3,12-16H2,1-2H3,(H,27,31)/t22-/m0/s1/f/h27H |
Number of occupied orbitals | 129 |
Energy at 0K | -3900.823124 |
Input SMILES | CC[C@@H](c1ccc(cc1)C)NC(=O)C1CC[NH+](CC1)Cc1onc(n1)c1ccc(cc1)Br |
Number of orbitals | 555 |
Number of virtual orbitals | 426 |
Standard InChI | InChI=1S/C25H30BrN4O2/c1-3-22(18-6-4-17(2)5-7-18)27-25(31)20-12-14-30(15-13-20)16-23-28-24(29-32-23)19-8-10-21(26)11-9-19/h4-11,20,22,30H,3,12-16H2,1-2H3,(H,27,31)/t22-/m0/s1 |
Total Energy | -3900.794314 |
Entropy | 3.310716D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -3900.79337 |
Standard InChI Key | InChIKey=IZXWHXUAHUYWOY-QFIPXVFZSA-N |
Final Isomeric SMILES | CC[C@H](NC(=O)C1CC[NH](CC1)CC2=N[C]([N]O2)[C]3[CH][CH][C](Br)[CH][CH]3)[C]4[CH][CH][C](C)[CH][CH]4 |
SMILES | CC[C@@H]([C]1[CH][CH][C]([CH][CH]1)C)[NH][C](=O)[C@@H]1CC[NH](CC1)CC1=[N][C]([N]O1)[C]1[CH][CH][C]([CH][CH]1)Br |
Gibbs energy | -3900.892079 |
Thermal correction to Energy | 0.589291 |
Thermal correction to Enthalpy | 0.590235 |
Thermal correction to Gibbs energy | 0.491526 |