GENERAL INFO

Title: 000085484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 N 1 O 3 P 1 S 2
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: -2000.09199362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4965 -1.5646 -1.0062 3.9605

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8500 -156.8278 -161.5135 -3.6625 -7.8942 0.8300

JOB |

Energies

Energy Value Units
SCF Done: -2000.09175272 Eh
Zero-point correction 0.325672 Eh
Thermal correction to Energy 0.349744 Eh
Thermal correction to Enthalpy 0.350688 Eh
Thermal correction to Gibbs Free Energy 0.269615 Eh
Sum of electronic and zero-point Energies -1999.766081 Eh
Sum of electronic and thermal Energies -1999.742009 Eh
Sum of electronic and thermal Enthalpies -1999.741064 Eh
Sum of electronic and thermal Free Energies -1999.822138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6041 2.5105 -1.6144 3.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1944 -151.0224 -161.7617 15.7613 6.1014 0.8422

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