GENERAL INFO

Title: 000214731
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H20NO4PS
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: -1448.88806002 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3003 -3.0616 1.9905 6.4365

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0673 -105.4369 -117.2679 14.6041 -7.5208 3.3928

JOB |

Energies

Energy Value Units
SCF Done: -1448.88807252 Eh
Zero-point correction 0.290776 Eh
Thermal correction to Energy 0.312764 Eh
Thermal correction to Enthalpy 0.313708 Eh
Thermal correction to Gibbs Free Energy 0.237115 Eh
Sum of electronic and zero-point Energies -1448.597296 Eh
Sum of electronic and thermal Energies -1448.575309 Eh
Sum of electronic and thermal Enthalpies -1448.574364 Eh
Sum of electronic and thermal Free Energies -1448.650958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9077 0.3617 2.5260 6.4353

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8015 -96.1659 -118.2370 4.3388 8.1375 0.2591

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