GENERAL INFO

Title: 000054117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 5 O 8 S 2
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: -2175.20979089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9972 2.5721 -3.8107 6.7904

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.6288 -143.5014 -183.1516 -7.0852 -5.2143 -0.4499

JOB |

Energies

Energy Value Units
SCF Done: -2175.20977551 Eh
Zero-point correction 0.312010 Eh
Thermal correction to Energy 0.343473 Eh
Thermal correction to Enthalpy 0.344417 Eh
Thermal correction to Gibbs Free Energy 0.245083 Eh
Sum of electronic and zero-point Energies -2174.897765 Eh
Sum of electronic and thermal Energies -2174.866303 Eh
Sum of electronic and thermal Enthalpies -2174.865359 Eh
Sum of electronic and thermal Free Energies -2174.964693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4017 2.9687 2.8484 6.7901

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.9161 -152.0731 -180.1552 -11.7568 10.1247 -6.6012

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