GENERAL INFO

Title: 000122069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92232
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 5 O 9 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: -2211.12893092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9338 2.4868 1.9865 3.3169

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7666 -141.3656 -184.1827 -2.7256 -16.4050 2.4767

JOB |

Energies

Energy Value Units
SCF Done: -2211.12891914 Eh
Zero-point correction 0.286025 Eh
Thermal correction to Energy 0.317005 Eh
Thermal correction to Enthalpy 0.317949 Eh
Thermal correction to Gibbs Free Energy 0.220078 Eh
Sum of electronic and zero-point Energies -2210.842894 Eh
Sum of electronic and thermal Energies -2210.811914 Eh
Sum of electronic and thermal Enthalpies -2210.810970 Eh
Sum of electronic and thermal Free Energies -2210.908841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4208 -1.4294 1.7612 3.3174

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4503 -151.9384 -184.8296 -10.1419 11.8742 9.7970

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