GENERAL INFO

Title: 000001007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 7 P 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: -1080.05121656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6327 0.1069 1.7969 3.1893

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8662 -80.2802 -77.9343 13.5551 -5.4796 0.5649

JOB |

Energies

Energy Value Units
SCF Done: -1080.05120520 Eh
Zero-point correction 0.161622 Eh
Thermal correction to Energy 0.178237 Eh
Thermal correction to Enthalpy 0.179181 Eh
Thermal correction to Gibbs Free Energy 0.114346 Eh
Sum of electronic and zero-point Energies -1079.889583 Eh
Sum of electronic and thermal Energies -1079.872968 Eh
Sum of electronic and thermal Enthalpies -1079.872024 Eh
Sum of electronic and thermal Free Energies -1079.936859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6894 1.2526 1.1699 3.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4293 -78.6636 -80.3189 6.2848 -13.5509 2.2500

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