GENERAL INFO

Title: 000001016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 N 1 O 6 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: -1004.92181370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9901 -0.4241 1.3688 1.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6874 -72.5649 -82.1954 2.9418 1.3138 5.9877

JOB |

Energies

Energy Value Units
SCF Done: -1004.92182704 Eh
Zero-point correction 0.158143 Eh
Thermal correction to Energy 0.173452 Eh
Thermal correction to Enthalpy 0.174396 Eh
Thermal correction to Gibbs Free Energy 0.114138 Eh
Sum of electronic and zero-point Energies -1004.763684 Eh
Sum of electronic and thermal Energies -1004.748375 Eh
Sum of electronic and thermal Enthalpies -1004.747431 Eh
Sum of electronic and thermal Free Energies -1004.807689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0628 0.7943 1.1293 1.7423

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0131 -76.9200 -77.8944 2.6368 -1.9296 -7.7265

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