GENERAL INFO

Title: 000074034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -1611.61829933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4532 -2.1640 1.0084 2.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7458 -131.5366 -128.3915 -11.9857 -6.3054 -1.5170

JOB |

Energies

Energy Value Units
SCF Done: -1611.61814561 Eh
Zero-point correction 0.221840 Eh
Thermal correction to Energy 0.239830 Eh
Thermal correction to Enthalpy 0.240774 Eh
Thermal correction to Gibbs Free Energy 0.171855 Eh
Sum of electronic and zero-point Energies -1611.396305 Eh
Sum of electronic and thermal Energies -1611.378316 Eh
Sum of electronic and thermal Enthalpies -1611.377371 Eh
Sum of electronic and thermal Free Energies -1611.446291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7220 -1.8939 1.3412 2.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7719 -134.1590 -128.4554 -8.6457 -3.0132 -1.9487

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