GENERAL INFO

Title: 000162383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101392
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 1 O 5 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: -1446.27846928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0055 1.6961 -1.4191 2.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5176 -151.3073 -141.4588 15.5556 -25.8118 0.9855

JOB |

Energies

Energy Value Units
SCF Done: -1446.27844279 Eh
Zero-point correction 0.280457 Eh
Thermal correction to Energy 0.303313 Eh
Thermal correction to Enthalpy 0.304257 Eh
Thermal correction to Gibbs Free Energy 0.222900 Eh
Sum of electronic and zero-point Energies -1445.997986 Eh
Sum of electronic and thermal Energies -1445.975130 Eh
Sum of electronic and thermal Enthalpies -1445.974185 Eh
Sum of electronic and thermal Free Energies -1446.055543 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8928 2.2351 0.3317 2.4295

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6333 -145.9567 -146.7592 30.0451 -2.3427 -0.6176

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