GENERAL INFO

Title: 000299785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N3S
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: -912.234816037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1177 -0.5521 1.2684 3.4108

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8173 -83.0086 -85.6978 3.7007 0.3579 5.1250

JOB |

Energies

Energy Value Units
SCF Done: -912.234797264 Eh
Zero-point correction 0.206684 Eh
Thermal correction to Energy 0.221024 Eh
Thermal correction to Enthalpy 0.221968 Eh
Thermal correction to Gibbs Free Energy 0.164623 Eh
Sum of electronic and zero-point Energies -912.028114 Eh
Sum of electronic and thermal Energies -912.013773 Eh
Sum of electronic and thermal Enthalpies -912.012829 Eh
Sum of electronic and thermal Free Energies -912.070174 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1081 -0.4957 1.3146 3.4109

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6057 -80.3709 -88.4989 0.4487 -0.9799 2.6810

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