GENERAL INFO

Title: 000058048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 N 2 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: -1159.69319293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4631 -0.7116 2.7131 2.8428

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2291 -92.1958 -115.7783 -5.7944 10.2321 -4.4528

JOB |

Energies

Energy Value Units
SCF Done: -1159.69316068 Eh
Zero-point correction 0.235489 Eh
Thermal correction to Energy 0.253994 Eh
Thermal correction to Enthalpy 0.254938 Eh
Thermal correction to Gibbs Free Energy 0.184889 Eh
Sum of electronic and zero-point Energies -1159.457671 Eh
Sum of electronic and thermal Energies -1159.439167 Eh
Sum of electronic and thermal Enthalpies -1159.438223 Eh
Sum of electronic and thermal Free Energies -1159.508272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7949 -0.6470 2.6523 2.8434

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0713 -89.4528 -117.9910 3.9245 6.2139 -5.8156

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