GENERAL INFO

Title: 000196353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118100
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: -1232.04467257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8581 -1.3404 -1.3201 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4045 -121.5923 -122.8988 -9.9392 -11.6765 -2.7953

JOB |

Energies

Energy Value Units
SCF Done: -1232.04473287 Eh
Zero-point correction 0.251839 Eh
Thermal correction to Energy 0.270217 Eh
Thermal correction to Enthalpy 0.271161 Eh
Thermal correction to Gibbs Free Energy 0.204133 Eh
Sum of electronic and zero-point Energies -1231.792894 Eh
Sum of electronic and thermal Energies -1231.774516 Eh
Sum of electronic and thermal Enthalpies -1231.773572 Eh
Sum of electronic and thermal Free Energies -1231.840600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8803 -1.6169 0.8933 3.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8712 -123.1058 -121.0502 13.4520 -8.5100 2.4453

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