GENERAL INFO

Title: 000034329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 N 1 O 4 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: -1636.75109627 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3188 3.1969 -0.3597 3.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.4375 -128.6696 -146.8583 -7.4188 7.6035 -3.4096

JOB |

Energies

Energy Value Units
SCF Done: -1636.75099266 Eh
Zero-point correction 0.277397 Eh
Thermal correction to Energy 0.299901 Eh
Thermal correction to Enthalpy 0.300845 Eh
Thermal correction to Gibbs Free Energy 0.223070 Eh
Sum of electronic and zero-point Energies -1636.473595 Eh
Sum of electronic and thermal Energies -1636.451091 Eh
Sum of electronic and thermal Enthalpies -1636.450147 Eh
Sum of electronic and thermal Free Energies -1636.527923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0198 -3.0130 -1.4013 3.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8235 -128.4398 -144.7894 11.0182 -3.8964 6.4158

Report data Creative Commons License
This HTML file Creative Commons License