GENERAL INFO

Title: 000093830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: -1635.46957634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7815 3.4496 0.8991 3.6496

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6900 -120.0427 -141.1596 -6.3086 -12.4163 -5.7896

JOB |

Energies

Energy Value Units
SCF Done: -1635.46958208 Eh
Zero-point correction 0.255263 Eh
Thermal correction to Energy 0.276312 Eh
Thermal correction to Enthalpy 0.277257 Eh
Thermal correction to Gibbs Free Energy 0.201629 Eh
Sum of electronic and zero-point Energies -1635.214320 Eh
Sum of electronic and thermal Energies -1635.193270 Eh
Sum of electronic and thermal Enthalpies -1635.192325 Eh
Sum of electronic and thermal Free Energies -1635.267953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5298 3.2207 1.6312 3.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9034 -119.6205 -142.3899 -6.0583 -14.3153 -2.0662

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