GENERAL INFO

Title: 000070850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1 O 3 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: -1219.66037435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3658 8.8624 -3.2519 9.7321

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1691 -125.9182 -115.6225 -9.0860 0.4324 1.1285

JOB |

Energies

Energy Value Units
SCF Done: -1219.66041150 Eh
Zero-point correction 0.258503 Eh
Thermal correction to Energy 0.276992 Eh
Thermal correction to Enthalpy 0.277936 Eh
Thermal correction to Gibbs Free Energy 0.209892 Eh
Sum of electronic and zero-point Energies -1219.401909 Eh
Sum of electronic and thermal Energies -1219.383420 Eh
Sum of electronic and thermal Enthalpies -1219.382476 Eh
Sum of electronic and thermal Free Energies -1219.450520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0195 9.0282 -3.0202 9.7318

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3220 -124.9116 -115.5575 -7.9002 0.0585 0.5397

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