GENERAL INFO

Title: 000134968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70220
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: -1370.12673164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9494 0.5589 1.0209 3.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5302 -86.6945 -114.0481 3.5681 -0.4267 2.1263

JOB |

Energies

Energy Value Units
SCF Done: -1370.12673023 Eh
Zero-point correction 0.222344 Eh
Thermal correction to Energy 0.239920 Eh
Thermal correction to Enthalpy 0.240864 Eh
Thermal correction to Gibbs Free Energy 0.173560 Eh
Sum of electronic and zero-point Energies -1369.904386 Eh
Sum of electronic and thermal Energies -1369.886810 Eh
Sum of electronic and thermal Enthalpies -1369.885866 Eh
Sum of electronic and thermal Free Energies -1369.953170 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7955 -1.1187 -0.9920 3.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8495 -87.8545 -113.9051 -2.8983 0.4410 2.2511

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