GENERAL INFO

Title: 000005353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4004
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 3 O 2 S 1
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: -1252.77814639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8032 -7.9296 -5.3113 9.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2517 -116.6436 -124.7318 -12.0340 0.4244 -2.0935

JOB |

Energies

Energy Value Units
SCF Done: -1252.77815643 Eh
Zero-point correction 0.244954 Eh
Thermal correction to Energy 0.263256 Eh
Thermal correction to Enthalpy 0.264200 Eh
Thermal correction to Gibbs Free Energy 0.197572 Eh
Sum of electronic and zero-point Energies -1252.533203 Eh
Sum of electronic and thermal Energies -1252.514900 Eh
Sum of electronic and thermal Enthalpies -1252.513956 Eh
Sum of electronic and thermal Free Energies -1252.580585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7007 -8.0400 5.1972 9.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2211 -116.5110 -125.6859 8.3430 2.8823 2.6513

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