Temperature | 298.15 |
Wave Function / DFT | RHF |
SMILES | Cn1c(cc(n1)c2cccs2)[C@H]3C[NH+]4CC[C@@H]3C[C@@H]4CNC(=S)Nc5cccc(c5)C#N |
Molar mass | 463.17386 |
Pressure | 1 |
Basis set | 6-31G(d) |
HOMO-LUMO gap | 10.11085 |
Number of basis functions | 542 |
Zero Point Vibrational Energy | 0.52512 |
InChI | InChI=1/C24H28N6S2/c1-29-22(12-21(28-29)23-6-3-9-32-23)20-15-30-8-7-17(20)11-19(30)14-26-24(31)27-18-5-2-4-16(10-18)13-25/h2-6,9-10,12,17,19-20,26-27,30-31H,7-8,11,14-15H2,1H3/t17-,19-,20+/m1/s1 |
Number of occupied orbitals | 122 |
Energy at 0K | -2045.529057 |
Input SMILES | N#Cc1cccc(c1)NC(=S)NC[C@H]1C[C@H]2CC[NH+]1C[C@@H]2c1cc(nn1C)c1cccs1 |
Number of orbitals | 542 |
Number of virtual orbitals | 420 |
Standard InChI | InChI=1S/C24H28N6S2/c1-29-22(12-21(28-29)23-6-3-9-32-23)20-15-30-8-7-17(20)11-19(30)14-26-24(31)27-18-5-2-4-16(10-18)13-25/h2-6,9-10,12,17,19-20,26-27,30-31H,7-8,11,14-15H2,1H3/t17-,19-,20+/m1/s1 |
Total Energy | -2045.501942 |
Entropy | 3.103304D-04 |
Number of imaginary frequencies | 0 |
Enthalpy | -2045.500998 |
Standard InChI Key | InChIKey=TVKGAOTXXWAEAS-RLLQIKCJSA-N |
Final Isomeric SMILES | CN1[N][C]([CH][C]1[C@H]2C[N@H]3CC[C@@H]2C[C@@H]3CN[C](S)N[C]4[CH][CH][CH][C]([CH]4)C#N)c5sccc5 |
SMILES | N#C[C]1[CH][CH][CH][C]([CH]1)[NH][C](S)NC[C@H]1C[C@H]2CC[N@@H]1C[C@@H]2[C]1[CH][C]([N][N]1C)C1=[CH][CH]=CS1 |
Gibbs energy | -2045.593523 |
Thermal correction to Energy | 0.552235 |
Thermal correction to Enthalpy | 0.55318 |
Thermal correction to Gibbs energy | 0.460654 |