GENERAL INFO

Title: 000090597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 3 O 4 P 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: -1591.46110729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1002 -2.3405 3.0290 4.9259

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4042 -132.1075 -124.5176 -5.8143 -0.4589 -4.3869

JOB |

Energies

Energy Value Units
SCF Done: -1591.46110698 Eh
Zero-point correction 0.220332 Eh
Thermal correction to Energy 0.239052 Eh
Thermal correction to Enthalpy 0.239996 Eh
Thermal correction to Gibbs Free Energy 0.172280 Eh
Sum of electronic and zero-point Energies -1591.240775 Eh
Sum of electronic and thermal Energies -1591.222055 Eh
Sum of electronic and thermal Enthalpies -1591.221111 Eh
Sum of electronic and thermal Free Energies -1591.288827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2940 3.5840 -0.7490 4.9251

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4780 -124.3089 -131.0662 6.0621 5.0260 -5.0260

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