GENERAL INFO

Title: 000141284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 N 2 O 1 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: -1313.15256867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7794 1.0907 0.9003 2.2730

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0856 -103.7673 -102.2778 -3.6755 5.4855 0.7988

JOB |

Energies

Energy Value Units
SCF Done: -1313.15247482 Eh
Zero-point correction 0.235500 Eh
Thermal correction to Energy 0.250274 Eh
Thermal correction to Enthalpy 0.251218 Eh
Thermal correction to Gibbs Free Energy 0.192711 Eh
Sum of electronic and zero-point Energies -1312.916975 Eh
Sum of electronic and thermal Energies -1312.902201 Eh
Sum of electronic and thermal Enthalpies -1312.901256 Eh
Sum of electronic and thermal Free Energies -1312.959764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7548 -0.2560 1.4193 2.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5797 -102.0552 -102.1381 -7.7192 -0.0172 -1.3665

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