GENERAL INFO

Title: 000056804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 3 O 2 S 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1766.18696903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1075 -4.4218 2.0437 5.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4410 -161.2644 -157.5145 -3.4189 0.0165 3.2793

JOB |

Energies

Energy Value Units
SCF Done: -1766.18697844 Eh
Zero-point correction 0.286562 Eh
Thermal correction to Energy 0.308696 Eh
Thermal correction to Enthalpy 0.309640 Eh
Thermal correction to Gibbs Free Energy 0.232010 Eh
Sum of electronic and zero-point Energies -1765.900416 Eh
Sum of electronic and thermal Energies -1765.878283 Eh
Sum of electronic and thermal Enthalpies -1765.877339 Eh
Sum of electronic and thermal Free Energies -1765.954968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2422 5.1153 0.6770 5.3073

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6326 -157.4504 -155.4371 9.5883 2.7040 0.7515

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