GENERAL INFO

Title: 000135316
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 1 O 3 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: -1370.11682727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4222 -0.2676 0.7402 4.4917

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5751 -84.9111 -113.3134 2.6324 -1.1985 -1.9551

JOB |

Energies

Energy Value Units
SCF Done: -1370.11676893 Eh
Zero-point correction 0.222117 Eh
Thermal correction to Energy 0.239805 Eh
Thermal correction to Enthalpy 0.240749 Eh
Thermal correction to Gibbs Free Energy 0.172689 Eh
Sum of electronic and zero-point Energies -1369.894652 Eh
Sum of electronic and thermal Energies -1369.876964 Eh
Sum of electronic and thermal Enthalpies -1369.876020 Eh
Sum of electronic and thermal Free Energies -1369.944080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4097 0.0221 -0.8537 4.4916

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3386 -84.6995 -113.1149 -1.1115 -0.6160 2.2260

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