GENERAL INFO

Title: 000083142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 1 O 4 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: -1957.45993355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0565 -1.7011 1.3039 5.4920

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8561 -132.6408 -148.2996 -11.8439 -9.4087 3.6622

JOB |

Energies

Energy Value Units
SCF Done: -1957.45977098 Eh
Zero-point correction 0.245949 Eh
Thermal correction to Energy 0.267211 Eh
Thermal correction to Enthalpy 0.268155 Eh
Thermal correction to Gibbs Free Energy 0.193327 Eh
Sum of electronic and zero-point Energies -1957.213822 Eh
Sum of electronic and thermal Energies -1957.192560 Eh
Sum of electronic and thermal Enthalpies -1957.191616 Eh
Sum of electronic and thermal Free Energies -1957.266444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2800 1.1724 -0.9527 5.4919

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2129 -134.6765 -146.6688 11.8250 10.1743 3.1145

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