GENERAL INFO

Title: 000031321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20278
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 5 O 1 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: -1400.36044336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0568 -0.4393 -1.2323 1.6818

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2059 -108.3633 -103.7111 -12.9869 5.5707 4.1006

JOB |

Energies

Energy Value Units
SCF Done: -1400.36044858 Eh
Zero-point correction 0.225880 Eh
Thermal correction to Energy 0.243612 Eh
Thermal correction to Enthalpy 0.244556 Eh
Thermal correction to Gibbs Free Energy 0.179250 Eh
Sum of electronic and zero-point Energies -1400.134568 Eh
Sum of electronic and thermal Energies -1400.116836 Eh
Sum of electronic and thermal Enthalpies -1400.115892 Eh
Sum of electronic and thermal Free Energies -1400.181199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1936 0.7798 0.8936 1.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5387 -107.0944 -108.7282 8.2620 -10.0319 6.5422

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