GENERAL INFO

Title: 000181798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105929
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -909.095246468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6621 -2.7300 -3.8039 8.9795

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7845 -67.1145 -78.4092 -11.4396 0.4335 -2.3422

JOB |

Energies

Energy Value Units
SCF Done: -909.095297004 Eh
Zero-point correction 0.169944 Eh
Thermal correction to Energy 0.182725 Eh
Thermal correction to Enthalpy 0.183669 Eh
Thermal correction to Gibbs Free Energy 0.129307 Eh
Sum of electronic and zero-point Energies -908.925353 Eh
Sum of electronic and thermal Energies -908.912572 Eh
Sum of electronic and thermal Enthalpies -908.911628 Eh
Sum of electronic and thermal Free Energies -908.965990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8844 3.0842 2.9910 8.9790

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9738 -67.0595 -75.5569 11.5815 -3.9947 -2.2875

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