GENERAL INFO

Title: 000091689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 4 O 1 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: -1043.87022000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6909 -1.1187 -0.0168 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1213 -98.9051 -95.7508 0.1120 -0.3814 -0.4209

JOB |

Energies

Energy Value Units
SCF Done: -1043.87020868 Eh
Zero-point correction 0.247810 Eh
Thermal correction to Energy 0.264670 Eh
Thermal correction to Enthalpy 0.265614 Eh
Thermal correction to Gibbs Free Energy 0.203287 Eh
Sum of electronic and zero-point Energies -1043.622399 Eh
Sum of electronic and thermal Energies -1043.605539 Eh
Sum of electronic and thermal Enthalpies -1043.604595 Eh
Sum of electronic and thermal Free Energies -1043.666921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6914 1.1179 0.0085 2.0275

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8695 -99.1903 -95.7333 0.3464 -0.0541 -0.0820

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