GENERAL INFO

Title: 000021207
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 1 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: -1559.46836929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5860 1.8155 4.1804 5.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8066 -126.0444 -132.1559 0.2820 -7.9101 -4.6456

JOB |

Energies

Energy Value Units
SCF Done: -1559.46835574 Eh
Zero-point correction 0.244137 Eh
Thermal correction to Energy 0.264419 Eh
Thermal correction to Enthalpy 0.265363 Eh
Thermal correction to Gibbs Free Energy 0.192582 Eh
Sum of electronic and zero-point Energies -1559.224219 Eh
Sum of electronic and thermal Energies -1559.203937 Eh
Sum of electronic and thermal Enthalpies -1559.202993 Eh
Sum of electronic and thermal Free Energies -1559.275774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8104 -0.4362 -4.3496 5.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8292 -124.4890 -132.4594 1.0487 6.7539 -1.8519

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