GENERAL INFO

Title: 000230258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4S
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: -966.358592733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -7.5706 0.0016 7.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7465 -88.9203 -87.1584 0.0006 -4.7275 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -966.358593765 Eh
Zero-point correction 0.203651 Eh
Thermal correction to Energy 0.218468 Eh
Thermal correction to Enthalpy 0.219412 Eh
Thermal correction to Gibbs Free Energy 0.159405 Eh
Sum of electronic and zero-point Energies -966.154943 Eh
Sum of electronic and thermal Energies -966.140126 Eh
Sum of electronic and thermal Enthalpies -966.139182 Eh
Sum of electronic and thermal Free Energies -966.199188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -7.5707 0.0001 7.5707

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7825 -87.6094 -87.1224 0.0006 -4.4750 0.0002

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