GENERAL INFO

Title: 000171243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 3 O 2 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: -1483.97364593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9017 1.6526 1.9723 3.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0657 -115.8235 -127.5222 -4.2883 10.8051 0.8574

JOB |

Energies

Energy Value Units
SCF Done: -1483.97365088 Eh
Zero-point correction 0.308363 Eh
Thermal correction to Energy 0.328494 Eh
Thermal correction to Enthalpy 0.329438 Eh
Thermal correction to Gibbs Free Energy 0.256135 Eh
Sum of electronic and zero-point Energies -1483.665287 Eh
Sum of electronic and thermal Energies -1483.645157 Eh
Sum of electronic and thermal Enthalpies -1483.644213 Eh
Sum of electronic and thermal Free Energies -1483.717516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0227 1.4343 -2.0208 3.1988

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1119 -116.5323 -127.3587 5.4011 9.9162 -2.3655

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