GENERAL INFO

Title: 000190609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 3 O 3 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: -1480.72097694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8494 1.4143 0.8690 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4480 -108.5792 -117.9654 -7.3736 -2.4175 -2.4234

JOB |

Energies

Energy Value Units
SCF Done: -1480.72095200 Eh
Zero-point correction 0.252754 Eh
Thermal correction to Energy 0.272556 Eh
Thermal correction to Enthalpy 0.273500 Eh
Thermal correction to Gibbs Free Energy 0.203209 Eh
Sum of electronic and zero-point Energies -1480.468198 Eh
Sum of electronic and thermal Energies -1480.448396 Eh
Sum of electronic and thermal Enthalpies -1480.447452 Eh
Sum of electronic and thermal Free Energies -1480.517743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0096 1.3481 -0.7991 1.8642

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6648 -106.6604 -117.7184 7.3484 -1.7746 2.8253

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