GENERAL INFO

Title: 000005343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 4 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: -1231.89637556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3814 -6.0066 -0.7146 6.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1941 -133.9754 -99.5927 17.9157 18.9570 5.1697

JOB |

Energies

Energy Value Units
SCF Done: -1231.89639719 Eh
Zero-point correction 0.247445 Eh
Thermal correction to Energy 0.266152 Eh
Thermal correction to Enthalpy 0.267097 Eh
Thermal correction to Gibbs Free Energy 0.199210 Eh
Sum of electronic and zero-point Energies -1231.648952 Eh
Sum of electronic and thermal Energies -1231.630245 Eh
Sum of electronic and thermal Enthalpies -1231.629301 Eh
Sum of electronic and thermal Free Energies -1231.697188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8137 -4.6427 -4.3064 6.9294

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0133 -120.1744 -120.1095 -26.9199 -3.4077 -9.9498

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