GENERAL INFO

Title: 000072069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 N 1 O 2 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: -1600.62762077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6840 0.8240 1.6277 3.2454

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3379 -135.0756 -133.1095 4.1841 -3.8266 8.8930

JOB |

Energies

Energy Value Units
SCF Done: -1600.62737065 Eh
Zero-point correction 0.288237 Eh
Thermal correction to Energy 0.308231 Eh
Thermal correction to Enthalpy 0.309175 Eh
Thermal correction to Gibbs Free Energy 0.235955 Eh
Sum of electronic and zero-point Energies -1600.339133 Eh
Sum of electronic and thermal Energies -1600.319140 Eh
Sum of electronic and thermal Enthalpies -1600.318196 Eh
Sum of electronic and thermal Free Energies -1600.391416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7378 1.6420 0.5936 3.2472

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9035 -125.3620 -143.7418 0.2224 -2.9175 -1.6354

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