GENERAL INFO

Title: 000264525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5OS2
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: -1494.83877392 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0589 0.7159 0.0011 5.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7301 -118.3499 -113.9850 8.9035 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1494.83883119 Eh
Zero-point correction 0.227851 Eh
Thermal correction to Energy 0.245760 Eh
Thermal correction to Enthalpy 0.246704 Eh
Thermal correction to Gibbs Free Energy 0.180569 Eh
Sum of electronic and zero-point Energies -1494.610980 Eh
Sum of electronic and thermal Energies -1494.593071 Eh
Sum of electronic and thermal Enthalpies -1494.592127 Eh
Sum of electronic and thermal Free Energies -1494.658263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9952 1.0711 0.0011 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3710 -117.2818 -113.9854 7.9490 0.0016 0.0005

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