GENERAL INFO

Title: 000274293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3OS
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: -987.436564531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1643 0.4318 0.6839 2.3105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8190 -96.6817 -93.8886 -2.7519 -4.8104 -5.2734

JOB |

Energies

Energy Value Units
SCF Done: -987.436511539 Eh
Zero-point correction 0.215426 Eh
Thermal correction to Energy 0.228707 Eh
Thermal correction to Enthalpy 0.229651 Eh
Thermal correction to Gibbs Free Energy 0.172561 Eh
Sum of electronic and zero-point Energies -987.221085 Eh
Sum of electronic and thermal Energies -987.207804 Eh
Sum of electronic and thermal Enthalpies -987.206860 Eh
Sum of electronic and thermal Free Energies -987.263951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1686 -0.7844 -0.1453 2.3107

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7797 -100.6993 -90.0029 5.4330 1.5741 0.7551

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