GENERAL INFO

Title: 000272261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO3S
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: -1219.66055848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3245 8.6318 1.0794 8.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8584 -129.8428 -114.5184 1.8451 -1.4562 -10.3703

JOB |

Energies

Energy Value Units
SCF Done: -1219.66060506 Eh
Zero-point correction 0.258755 Eh
Thermal correction to Energy 0.278031 Eh
Thermal correction to Enthalpy 0.278975 Eh
Thermal correction to Gibbs Free Energy 0.208665 Eh
Sum of electronic and zero-point Energies -1219.401850 Eh
Sum of electronic and thermal Energies -1219.382574 Eh
Sum of electronic and thermal Enthalpies -1219.381630 Eh
Sum of electronic and thermal Free Energies -1219.451940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5363 8.5811 -1.1952 8.7991

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8459 -127.9024 -114.7136 -1.3312 -1.6708 10.1149

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