GENERAL INFO

Title: 000021054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14594
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 5 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: -1324.74436884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3717 -3.8167 -0.4105 6.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9235 -127.3052 -114.1070 -45.7525 -5.8895 1.8029

JOB |

Energies

Energy Value Units
SCF Done: -1324.74437069 Eh
Zero-point correction 0.210706 Eh
Thermal correction to Energy 0.229475 Eh
Thermal correction to Enthalpy 0.230420 Eh
Thermal correction to Gibbs Free Energy 0.159308 Eh
Sum of electronic and zero-point Energies -1324.533664 Eh
Sum of electronic and thermal Energies -1324.514895 Eh
Sum of electronic and thermal Enthalpies -1324.513951 Eh
Sum of electronic and thermal Free Energies -1324.585063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4819 -3.6785 -0.0878 6.6023

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5545 -129.9868 -114.6660 44.9297 -0.9196 -2.0149

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